smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cscn1 ZINC000075123589 203303427 /nfs/dbraw/zinc/30/34/27/203303427.db2.gz MEZNUQJQZKKLSI-UHFFFAOYSA-N -1 3 330.413 1.911 50 30 EDEAHM C[C@@H](CC[N-]S(=O)(=O)c1ccc(C#N)cc1Cl)[S@@](C)=O ZINC000097054191 218936882 /nfs/dbraw/zinc/93/68/82/218936882.db2.gz MTIAOLBWSIKSRW-UGZDLDLSSA-N -1 3 334.850 1.647 50 30 EDEAHM NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1ccccc1F ZINC000008974180 441101379 /nfs/dbraw/zinc/10/13/79/441101379.db2.gz FGUXNATWJKZDMW-UHFFFAOYSA-N -1 3 336.326 1.779 50 30 EDEAHM C#CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CCC ZINC000072276838 216103064 /nfs/dbraw/zinc/10/30/64/216103064.db2.gz KDYKNECUPGPMPM-UHFFFAOYSA-N -1 3 327.340 1.162 50 30 EDEAHM C#CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000002815695 440879027 /nfs/dbraw/zinc/87/90/27/440879027.db2.gz RFBHYLYTFDTRBW-ZROIWOOFSA-N -1 3 330.365 1.814 50 30 EDEAHM COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1Br ZINC000003947102 440908484 /nfs/dbraw/zinc/90/84/84/440908484.db2.gz VJKQQABLAUPSEU-MKMNVTDBSA-N -1 3 338.165 1.690 50 30 EDEAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccccc2C#N)N1 ZINC000005063916 440937511 /nfs/dbraw/zinc/93/75/11/440937511.db2.gz DPNROWXTTZPQEA-CYBMUJFWSA-N -1 3 327.262 1.796 50 30 EDEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(CC3CC3)CC1)C2 ZINC000077375399 441766189 /nfs/dbraw/zinc/76/61/89/441766189.db2.gz RLNLHKJLMKIRAU-OAHLLOKOSA-N -1 3 344.459 1.652 50 30 EDEAHM CN(CCC#N)C(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000009484689 441106400 /nfs/dbraw/zinc/10/64/00/441106400.db2.gz NHWCHINHPZHGBU-UHFFFAOYSA-N -1 3 332.356 1.887 50 30 EDEAHM O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2[O-])cc1 ZINC000017070841 441236214 /nfs/dbraw/zinc/23/62/14/441236214.db2.gz LOBKZUPBPBIYDF-RIYZIHGNSA-N -1 3 337.313 1.318 50 30 EDEAHM CCN(C[C@H]1CCOC1)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000075123701 441497860 /nfs/dbraw/zinc/49/78/60/441497860.db2.gz OERKIRDWXIHEHQ-CQSZACIVSA-N -1 3 331.416 1.681 50 30 EDEAHM COc1cc(Br)c(F)cc1S(=O)(=O)[N-][C@@H](C)C#N ZINC000096001671 441976806 /nfs/dbraw/zinc/97/68/06/441976806.db2.gz LZLDSPLCAZLVAA-LURJTMIESA-N -1 3 337.170 1.787 50 30 EDEAHM O=C(Cn1cnc2ccccc2c1=O)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095473557 441933576 /nfs/dbraw/zinc/93/35/76/441933576.db2.gz RVSHVQFZCZOSQV-GFCCVEGCSA-N -1 3 340.343 1.654 50 30 EDEAHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)c3cccc(C#N)c3)CC2)n1 ZINC000253537675 443072421 /nfs/dbraw/zinc/07/24/21/443072421.db2.gz GSAWIXPHVYKZKJ-UHFFFAOYSA-N -1 3 337.383 1.761 50 30 EDEAHM CCCCCCCS(=O)(=O)[N-]c1ccc(S(N)(=O)=O)nc1 ZINC000888099894 591028644 /nfs/dbraw/zinc/02/86/44/591028644.db2.gz ZTTGSXMWBWTEQT-UHFFFAOYSA-N -1 3 335.451 1.441 50 30 EDEAHM C=CCOc1ccc(CN(C)Cc2nc3c(cnn3C)c(=O)[n-]2)cc1 ZINC000054417710 258014650 /nfs/dbraw/zinc/01/46/50/258014650.db2.gz XZIYOSFZFMVOIB-UHFFFAOYSA-N -1 3 339.399 1.853 50 30 EDEAHM COc1cccc(NC(=S)NN=Cc2c([O-])c(C)ncc2CO)c1 ZINC000254737282 443077525 /nfs/dbraw/zinc/07/75/25/443077525.db2.gz ALZIJVPSRSWOEW-UHFFFAOYSA-N -1 3 346.412 1.917 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(C#N)c1 ZINC000045214911 440963275 /nfs/dbraw/zinc/96/32/75/440963275.db2.gz RCACEGGSYLIUGS-UHFFFAOYSA-N -1 3 334.379 1.984 50 30 EDEAHM O=C(Cn1c(=O)[nH]c2ccccc21)Nc1nnc(-c2ccccn2)[n-]1 ZINC000058323180 441178918 /nfs/dbraw/zinc/17/89/18/441178918.db2.gz JLPZGLOAECXLPF-UHFFFAOYSA-N -1 3 335.327 1.798 50 30 EDEAHM O=C(Cn1c(=O)[nH]c2ccccc21)Nc1nc(-c2ccccn2)n[n-]1 ZINC000058323180 441178921 /nfs/dbraw/zinc/17/89/21/441178921.db2.gz JLPZGLOAECXLPF-UHFFFAOYSA-N -1 3 335.327 1.798 50 30 EDEAHM O=C(Cn1c(=O)[nH]c2ccccc21)Nc1n[n-]c(-c2ccccn2)n1 ZINC000058323180 441178927 /nfs/dbraw/zinc/17/89/27/441178927.db2.gz JLPZGLOAECXLPF-UHFFFAOYSA-N -1 3 335.327 1.798 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nc(C2CC2)no1 ZINC000055706167 441661800 /nfs/dbraw/zinc/66/18/00/441661800.db2.gz LPLOMIKIDUMTOV-UHFFFAOYSA-N -1 3 341.371 1.373 50 30 EDEAHM C[C@H]1c2c(c([O-])ccc2F)C(=O)/C1=C\c1cn(C)c(=O)n(C)c1=O ZINC000025251753 291314142 /nfs/dbraw/zinc/31/41/42/291314142.db2.gz ZBEXEWNDFAHWOG-NDVARNPJSA-N -1 3 330.315 1.312 50 30 EDEAHM O=C1c2ccccc2C2=C1[C@H](c1ccco1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201184 285023335 /nfs/dbraw/zinc/02/33/35/285023335.db2.gz HAWILBZHHDXMIY-NSHDSACASA-N -1 3 333.303 1.821 50 30 EDEAHM CCC[C@@H](C)NC(=O)COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000007673920 441062109 /nfs/dbraw/zinc/06/21/09/441062109.db2.gz YDBSCBUXYQPQQL-LLVKDONJSA-N -1 3 347.415 1.644 50 30 EDEAHM CCOC(=O)N1CCC(n2ccc3[n-]c(=O)c(C#N)cc3c2=O)CC1 ZINC000067725533 441674783 /nfs/dbraw/zinc/67/47/83/441674783.db2.gz BONKDFCEOJVINB-UHFFFAOYSA-N -1 3 342.355 1.355 50 30 EDEAHM O=C(CSc1nnc(NN=Cc2ccncc2)[n-]1)NC1CCCC1 ZINC000020534582 527049540 /nfs/dbraw/zinc/04/95/40/527049540.db2.gz JWMKWDFYEAUMRY-RQZCQDPDSA-N -1 3 345.432 1.797 50 30 EDEAHM O=C(CSc1nnc([N-][NH+]=Cc2ccncc2)[n-]1)NC1CCCC1 ZINC000020534582 527049545 /nfs/dbraw/zinc/04/95/45/527049545.db2.gz JWMKWDFYEAUMRY-RQZCQDPDSA-N -1 3 345.432 1.797 50 30 EDEAHM CCO[C@@H]1CCCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)C1 ZINC000071825571 441161800 /nfs/dbraw/zinc/16/18/00/441161800.db2.gz URYMEYQYWHHOHV-CQSZACIVSA-N -1 3 331.416 1.824 50 30 EDEAHM COc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cn1 ZINC000015658665 441207160 /nfs/dbraw/zinc/20/71/60/441207160.db2.gz XUSGJNKJZSOBHQ-UHFFFAOYSA-N -1 3 326.356 1.838 50 30 EDEAHM COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1[O-] ZINC000000429964 440823190 /nfs/dbraw/zinc/82/31/90/440823190.db2.gz IHIXRZPWVHUGTC-RQZCQDPDSA-N -1 3 326.360 1.985 50 30 EDEAHM CCO/C=C\[C@](O)(C[N-]S(=O)(=O)CCCC#N)C(F)(F)F ZINC000606444761 449469255 /nfs/dbraw/zinc/46/92/55/449469255.db2.gz ZGACRBMLAMYZDD-BXKUYDPTSA-N -1 3 330.328 1.053 50 30 EDEAHM COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000004263344 295232777 /nfs/dbraw/zinc/23/27/77/295232777.db2.gz NVBFXYXWYKSEAH-ZDUSSCGKSA-N -1 3 339.351 1.636 50 30 EDEAHM COC(=O)Nn1cc([O-])c(-c2nc(-c3ccc(F)cc3)cs2)c1N ZINC000006550134 440998455 /nfs/dbraw/zinc/99/84/55/440998455.db2.gz PKLYWMCXUFUINP-UHFFFAOYSA-N -1 3 348.359 1.732 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1(C(N)=O)CCCCC1 ZINC000073530937 216392556 /nfs/dbraw/zinc/39/25/56/216392556.db2.gz CSKIORZHDFANPT-UHFFFAOYSA-N -1 3 344.415 1.100 50 30 EDEAHM N#Cc1c([N-]C(=O)c2n[nH]c(-n3cnnc3)n2)sc2c1CCCC2 ZINC000004775596 210275896 /nfs/dbraw/zinc/27/58/96/210275896.db2.gz KXUXBBQQIKZNON-UHFFFAOYSA-N -1 3 340.372 1.450 50 30 EDEAHM CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccnc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000100927012 441153665 /nfs/dbraw/zinc/15/36/65/441153665.db2.gz VUTCVVANBWWSDL-GFCCVEGCSA-N -1 3 338.367 1.659 50 30 EDEAHM O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000026255365 441372072 /nfs/dbraw/zinc/37/20/72/441372072.db2.gz SLECGYBPWANYRJ-UHFFFAOYSA-N -1 3 338.249 1.822 50 30 EDEAHM O=C(Cn1cnc2ccccc2c1=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000026255365 441372075 /nfs/dbraw/zinc/37/20/75/441372075.db2.gz SLECGYBPWANYRJ-UHFFFAOYSA-N -1 3 338.249 1.822 50 30 EDEAHM O=C(Cn1ncc2ccccc2c1=O)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095474007 441933778 /nfs/dbraw/zinc/93/37/78/441933778.db2.gz JZSNAEUUPVOQNV-LBPRGKRZSA-N -1 3 340.343 1.654 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H]2CCC[C@@H]21 ZINC000056193706 214364111 /nfs/dbraw/zinc/36/41/11/214364111.db2.gz HIVIAMLWERIWGH-HOTGVXAUSA-N -1 3 329.400 1.576 50 30 EDEAHM COCCCNC(=S)N/N=C/c1cc(Br)ccc1[O-] ZINC000003161836 440890018 /nfs/dbraw/zinc/89/00/18/440890018.db2.gz GTKSCVIWODPRPD-OVCLIPMQSA-N -1 3 346.250 1.989 50 30 EDEAHM C=CCN(CC=C)C(=O)CN1CCC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000065387218 441423558 /nfs/dbraw/zinc/42/35/58/441423558.db2.gz GJJFPKKRMARETA-OAHLLOKOSA-N -1 3 330.432 1.871 50 30 EDEAHM O=C(Cn1cnc2ccccc2c1=O)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095473556 441934166 /nfs/dbraw/zinc/93/41/66/441934166.db2.gz RVSHVQFZCZOSQV-LBPRGKRZSA-N -1 3 340.343 1.654 50 30 EDEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([O-])(C(F)(F)F)C(=O)N2C[C@H]1CCCO1 ZINC000002492076 280913984 /nfs/dbraw/zinc/91/39/84/280913984.db2.gz URGNBBQPNQDQPH-PSLIRLAXSA-N -1 3 347.333 1.944 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(C2CC2)CC1 ZINC000072271132 216094527 /nfs/dbraw/zinc/09/45/27/216094527.db2.gz JXACBEMJSYIGNC-UHFFFAOYSA-N -1 3 342.443 1.539 50 30 EDEAHM Cn1c(N)c(/N=C/c2cc(Br)ccc2[O-])c(=O)n1C ZINC000006505072 440994877 /nfs/dbraw/zinc/99/48/77/440994877.db2.gz ISIBEUXUYSVYSN-GIDUJCDVSA-N -1 3 325.166 1.525 50 30 EDEAHM COc1cc(NC(=N)Nc2nc3c(c(=O)[n-]2)CCCC3)cc(OC)c1 ZINC000012631368 441138192 /nfs/dbraw/zinc/13/81/92/441138192.db2.gz UZYSHUUQCZKCDH-UHFFFAOYSA-N -1 3 343.387 1.724 50 30 EDEAHM NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1CCc1ccccc1 ZINC000018191840 441249810 /nfs/dbraw/zinc/24/98/10/441249810.db2.gz AYAIJEUJBOCWBB-UHFFFAOYSA-N -1 3 346.390 1.678 50 30 EDEAHM Cc1ccc([O-])c(C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)c1 ZINC000155619932 442413242 /nfs/dbraw/zinc/41/32/42/442413242.db2.gz WDIPTJMPHIOWSA-CYBMUJFWSA-N -1 3 337.383 1.713 50 30 EDEAHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)cc2C)n1 ZINC000013858314 520904167 /nfs/dbraw/zinc/90/41/67/520904167.db2.gz OAXWOCKHSNOSEJ-UHFFFAOYSA-N -1 3 343.387 1.551 50 30 EDEAHM N#CC(Cn1[n-]c(C(F)(F)F)cc1=O)C(=O)Nc1ccccn1 ZINC000181293302 234144635 /nfs/dbraw/zinc/14/46/35/234144635.db2.gz ALTQCBIQRVBNCN-QMMMGPOBSA-N -1 3 325.250 1.781 50 30 EDEAHM C=C(C)CN(CC)C(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)[C@H](C)O ZINC000076020188 441579252 /nfs/dbraw/zinc/57/92/52/441579252.db2.gz ZSKABSVTYJXGCO-AAEUAGOBSA-N -1 3 346.474 1.200 50 30 EDEAHM CN1c2ccc(C([O-])=C(C#N)C(=O)Nc3ccccn3)cc2CCC1=O ZINC000137220521 441757515 /nfs/dbraw/zinc/75/75/15/441757515.db2.gz MRBCTBPVYDNWPN-CQSZACIVSA-N -1 3 348.362 1.952 50 30 EDEAHM N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)CC1 ZINC000020494441 212140580 /nfs/dbraw/zinc/14/05/80/212140580.db2.gz JCOXHHFMRVDABM-NTCAYCPXSA-N -1 3 342.424 1.894 50 30 EDEAHM CCOC(=O)N1CCN(/C=C2\Oc3c(ccc([O-])c3C)C2=O)CC1 ZINC000012442426 211383393 /nfs/dbraw/zinc/38/33/93/211383393.db2.gz MKEUWTWZWIBRHM-UVTDQMKNSA-N -1 3 332.356 1.891 50 30 EDEAHM C=CCN1C(=O)[N-][C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O ZINC000004843343 210297028 /nfs/dbraw/zinc/29/70/28/210297028.db2.gz FWFQRBKVLBCVRB-CYBMUJFWSA-N -1 3 345.252 1.552 50 30 EDEAHM CN1C[C@H](NC(=O)CC2=C(c3ccccc3)CCC2=O)C[C@H]1C(=O)[O-] ZINC000299787090 444138656 /nfs/dbraw/zinc/13/86/56/444138656.db2.gz SWXITCLHBILNSM-CJNGLKHVSA-N -1 3 342.395 1.467 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](O)c1ccccc1 ZINC000052819544 214147218 /nfs/dbraw/zinc/14/72/18/214147218.db2.gz AQGCMOOCFICYQS-KRWDZBQOSA-N -1 3 339.395 1.646 50 30 EDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCC[C@@H]21 ZINC000056193707 214364136 /nfs/dbraw/zinc/36/41/36/214364136.db2.gz HIVIAMLWERIWGH-JKSUJKDBSA-N -1 3 329.400 1.576 50 30 EDEAHM N#Cc1cc2c(ccn(Cc3cc(-c4ccccc4)n[nH]3)c2=O)[n-]c1=O ZINC000067772788 215209026 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